N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide

C22H23FN6OS — CID 78848858

IUPACN-(2-cyanoethyl)-N-(4-fluorophenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide
SMILESCC(C(=O)N(CCC#N)c1ccc(F)cc1)N1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C22H23FN6OS/c1-16(22(30)29(9-2-8-24)18-5-3-17(23)4-6-18)27-10-12-28(13-11-27)20-19-7-14-31-21(19)26-15-25-20/h3-7,14-16H,2,9-13H2,1H3
InChIKeyVQINCFTZVDCSMS-UHFFFAOYSA-N
MW438.53 g/mol
LogP3.29
Rot. Bonds6

About N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide

N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide (PubChem CID 78848858) has the molecular formula C22H23FN6OS and a molecular weight of 438.53 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(4-fluorophenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide
PubChem CID78848858
Molecular FormulaC22H23FN6OS
Molecular Weight438.53 g/mol
Exact Mass438.16
IUPAC NameN-(2-cyanoethyl)-N-(4-fluorophenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide
SMILESCC(C(=O)N(CCC#N)c1ccc(F)cc1)N1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C22H23FN6OS/c1-16(22(30)29(9-2-8-24)18-5-3-17(23)4-6-18)27-10-12-28(13-11-27)20-19-7-14-31-21(19)26-15-25-20/h3-7,14-16H,2,9-13H2,1H3
InChIKeyVQINCFTZVDCSMS-UHFFFAOYSA-N
XLogP3.29
TPSA76.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
CID 2659217
N-(1-cyano-4-methylcyclohexyl)-N-methyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide
CID 78848861
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]propanamide
CID 111333757
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]propanamide
CID 111543827
N-(3,4-difluorophenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide
CID 78847117
2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)pentanenitrile
CID 63343858
(2S)-N-(3-fluoro-4-methylphenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide
CID 99619873
N-[(2-methylphenyl)methyl]-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide
CID 86923369
N-(2-ethoxyphenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide
CID 78848777
N-[(2-methoxyphenyl)methyl]-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide
CID 78847119
(2R)-2-amino-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 119842603
bis(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 174973437

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide?
The IUPAC name of N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide (CID 78848858) is N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide is CC(C(=O)N(CCC#N)c1ccc(F)cc1)N1CCN(c2ncnc3sccc23)CC1.
What is the InChIKey of N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide?
The InChIKey is VQINCFTZVDCSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6OS/c1-16(22(30)29(9-2-8-24)18-5-3-17(23)4-6-18)27-10-12-28(13-11-27)20-19-7-14-31-21(19)26-15-25-20/h3-7,14-16H,2,9-13H2,1H3.
What are the key properties of N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide?
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide has a molecular weight of 438.53 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide is sourced from PubChem (CID 78848858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).